Document Type : Research

Authors

• Ghasem Forozani ¹
• Dastan Hormozinejad ²

¹ Department of Physics, Payame Noor University

² Department of Physics, Payame Noor University (PNU), Tehran, Iran.

Abstract

Graphene, with its exceptional properties, is pivotal in modern technologies. However, its zero band gap limits advanced applications like optoelectronics and quantum computing. This study investigates doping graphene with group III elements (boron, aluminum, gallium, and indium) to enhance its properties. Using DFT and LDA in Quantum Espresso, along with BURAI and YAMBO tools, structural and electronic properties were analyzed. Moderate boron doping (~16.68%) introduced a 0.6-0.8 eV band gap, while high gallium doping (50%) achieved ~2 eV, enhancing visible light absorption. Aluminum and indium doping improved optoelectronic properties, with indium increasing states near the Fermi level and infrared absorption. Molecular dynamics confirmed doping preserves graphene’s structural stability and performance. This work highlights the potential of precise doping to optimize graphene for sensors, optoelectronic devices, and quantum technologies.

Keywords

• Graphene
• Doping
• Group III Elements
• Band Gap
• Density Functional Theory